| Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method S Jana, A Patra, P Samal The Journal of Chemical Physics 149 (4), 2018 | 67 | 2018 |
| Efficient band gap prediction of semiconductors and insulators from a semilocal exchange-correlation functional B Patra, S Jana, LA Constantin, P Samal Physical Review B 100 (4), 045147, 2019 | 47 | 2019 |
| Relevance of the Pauli kinetic energy density for semilocal functionals B Patra, S Jana, LA Constantin, P Samal Physical Review B 100 (15), 155140, 2019 | 46 | 2019 |
| Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and … S Jana, K Sharma, P Samal The Journal of chemical physics 149 (16), 2018 | 44 | 2018 |
| Exploring foundations of time-independent density functional theory for excited states P Samal, MK Harbola Journal of Physics B: Atomic, Molecular and Optical Physics 39 (20), 4065, 2006 | 42 | 2006 |
| Density-to-potential map in time-independent excited-state density-functional theory P Samal, MK Harbola, A Holas Chemical physics letters 419 (1-3), 217-222, 2006 | 39 | 2006 |
| Improving the performance of Tao–Mo non-empirical density functional with broader applicability in quantum chemistry and materials science S Jana, K Sharma, P Samal The Journal of Physical Chemistry A 123 (29), 6356-6369, 2019 | 38 | 2019 |
| Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals F Tran, J Doumont, L Kalantari, P Blaha, T Rauch, P Borlido, S Botti, ... The Journal of Chemical Physics 155 (10), 2021 | 32 | 2021 |
| Local-density approximation for the exchange energy functional in excited-state density functional theory P Samal, MK Harbola Journal of Physics B: Atomic, Molecular and Optical Physics 38 (20), 3765, 2005 | 32 | 2005 |
| Efficient band structure calculation of two-dimensional materials from semilocal density functionals A Patra, S Jana, P Samal, F Tran, L Kalantari, J Doumont, P Blaha The Journal of Physical Chemistry C 125 (20), 11206-11215, 2021 | 26 | 2021 |
| Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response S Jana, A Patra, LA Constantin, P Samal The Journal of Chemical Physics 152 (4), 2020 | 25 | 2020 |
| A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional S Jana, P Samal Physical Chemistry Chemical Physics 20 (13), 8999-9005, 2018 | 24 | 2018 |
| Time-independent excited-state density functional theory: Study of 1s22p3 (4S) and 1s22p3 (2D) states of the boron isoelectronic series up to Ne5+ MK Harbola, P Samal Journal of Physics B: Atomic, Molecular and Optical Physics 42 (1), 015003, 2008 | 24 | 2008 |
| Electronic band structure of layers within meta generalized gradient approximation of density functionals A Patra, B Patra, LA Constantin, P Samal Physical Review B 102 (4), 045135, 2020 | 23 | 2020 |
| Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids A Patra, S Jana, H Myneni, P Samal Physical Chemistry Chemical Physics 21 (35), 19639-19650, 2019 | 23 | 2019 |
| Magnetic proximity induced valley-contrasting quantum anomalous Hall effect in a graphene- van der Waals heterostructure M Bora, SK Behera, P Samal, P Deb Physical Review B 105 (23), 235422, 2022 | 22 | 2022 |
| A way of resolving the order-of-limit problem of Tao–Mo semilocal functional A Patra, S Jana, P Samal The Journal of Chemical Physics 153 (18), 2020 | 22 | 2020 |
| Long-range corrected density functional through the density matrix expansion based semilocal exchange hole B Patra, S Jana, P Samal Physical Chemistry Chemical Physics 20 (13), 8991-8998, 2018 | 22 | 2018 |
| Accurate density functional made more versatile S Jana, SK Behera, S Śmiga, LA Constantin, P Samal The Journal of Chemical Physics 155 (2), 2021 | 21 | 2021 |
| Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response S Jana, B Patra, S Śmiga, LA Constantin, P Samal Physical Review B 102 (15), 155107, 2020 | 21 | 2020 |
